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DOE OSTI2020

Materials Data on NaSbCl6 by Materials Project

NaSbCl6 crystallizes in the tetragonal P4_2/m space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are four shorter (2.90 Å) and four longer (3.34 Å) Na–Cl bond lengths. Sb5+ is bonded in an octahedral geometry to six Cl1- atoms. There are two shorter (2.41 Å) and four longer (2.42 Å) Sb–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a water-like geometry to one Na1+ and one Sb5+ atom. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two equivalent Na1+ and one Sb5+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Na3SbCl6 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗